Thank you David,
I realized my mistake and I need to be using number density when working
with SIMtoEXP however, I was wondering if there is some script out there to
easily convert my number density from gromacs to the compatible file format
for SIMtoEXP.
Regards,
Sanim Rahman
On Wed, Jun 21, 20
On 20/06/17 23:16, Sanim Rahman wrote:
Hello Everyone,
I am interested in using the SIMtoEXP program to directly compare my
simulation results to experimental values. The program only can process
electron density profiles written as .dat and .sim files.
Is anyone aware of scripts or GROMACS opt
Hello Everyone,
I am interested in using the SIMtoEXP program to directly compare my
simulation results to experimental values. The program only can process
electron density profiles written as .dat and .sim files.
Is anyone aware of scripts or GROMACS options that will allow me to output
my elec
